120205-48-3 (3R,4S,5S)-tert-Butyl 3-methoxy-5-methyl-4-(methylamino)heptanoate hydrochloride

Introduction

CAS No. :	120205-48-3	MDL No. :	MFCD19688575
Formula :	C14H30ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRXGCIIOQALIMZ-LWEGJDAASA-N
M.W :	295.85	Pubchem ID :	14730240
Synonyms :		Chemical Name :	(3R,4S,5S)-tert-Butyl 3-methoxy-5-methyl-4-(methylamino)heptanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.59
TPSA :	47.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.282 mg/ml ; 0.000954 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0531 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.247 mg/ml ; 0.000834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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