61477-39-2 (S)-3-Aminobutan-1-ol

Introduction

CAS No. :	61477-39-2	MDL No. :	MFCD08275763
Formula :	C4H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGMZSYQMSHMXLT-BYPYZUCNSA-N
M.W :	89.14	Pubchem ID :	9942121
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.21
TPSA :	46.25 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.12
Solubility :	118.0 mg/ml ; 1.33 mol/l
Class :	Highly soluble
Log S (Ali) :	0.11
Solubility :	115.0 mg/ml ; 1.29 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	72.1 mg/ml ; 0.809 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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