(R)-3-(1-Aminoethyl)benzonitrile

Introduction

CAS No. :	127852-31-7	MDL No. :	MFCD06761820
Formula :	C9H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTDRNGQVIRUPOC-SSDOTTSWSA-N
M.W :	146.19	Pubchem ID :	21065209
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.64
TPSA :	49.81 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 :	No
Log Kp (skin permeation) :	-10.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	-4.61
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.82
Solubility :	9670.0 mg/ml ; 66.1 mol/l
Class :	Highly soluble
Log S (Ali) :	4.19
Solubility :	2250000.0 mg/ml ; 15400.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.424 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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