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(2R,6S)-rel-2,6-Dimethyl-4-(2-methyl-3-(4-(tert-pentyl)phenyl)propyl)morpholine hydrochloride

(2R,6S)-rel-2,6-Dimethyl-4-(2-methyl-3-(4-(tert-pentyl)phenyl)propyl)morpholine hydrochloride

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CAS No. :78613-38-4MDL No. :MFCD00903738Formula :C21H36ClNOBoiling Point :-Linear Structure Formula :-InChI Key :XZKWIPV

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Introduction

CAS No. :	78613-38-4	MDL No. :	MFCD00903738
Formula :	C₂₁H₃₆ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZKWIPVTHGWDCF-KUZYQSSXSA-N
M.W :	353.97	Pubchem ID :	54259
Synonyms :	Ro 14-4767/002;Amorolfine (hydrochloride);Ro 14-4767 HCl;Amorolfine HCl	Chemical Name :	(2R,6S)-rel-2,6-Dimethyl-4-(2-methyl-3-(4-(tert-pentyl)phenyl)propyl)morpholine hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.49
TPSA :	12.47 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.27
Log Po/w (WLOGP) :	5.08
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	4.12

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.77
Solubility :	0.000596 mg/ml ; 0.00000168 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.32
Solubility :	0.00017 mg/ml ; 0.000000479 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000649 mg/ml ; 0.00000183 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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