H-D-Trp-OMe.HCl

Introduction

CAS No. :	14907-27-8	MDL No. :	MFCD00038992
Formula :	C12H15ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNFNGGQRDXFYMM-HNCPQSOCSA-N
M.W :	254.71	Pubchem ID :	11448200
Synonyms :		Chemical Name :	H-D-Trp-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.64
TPSA :	68.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.239 mg/ml ; 0.000939 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0968 mg/ml ; 0.00038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0881 mg/ml ; 0.000346 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

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

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