H-Sar-NH2.HCl

Introduction

CAS No. :	5325-64-4	MDL No. :	MFCD00058283
Formula :	C3H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVIXOTCTYAILNP-UHFFFAOYSA-N
M.W :	124.57	Pubchem ID :	13892956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.21
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	-0.51
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	80.3 mg/ml ; 0.645 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	73.1 mg/ml ; 0.587 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	76.5 mg/ml ; 0.614 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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