3-Amino-3-methylbutan-1-ol

Introduction

CAS No. :	42514-50-1	MDL No. :	MFCD09032902
Formula :	C5H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHRHXTTZZWUGNN-UHFFFAOYSA-N
M.W :	103.16	Pubchem ID :	641000
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	30.06
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	85.2 mg/ml ; 0.826 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	84.5 mg/ml ; 0.819 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	32.2 mg/ml ; 0.313 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:
Precautionary Statements:	P411+P235-P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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