3-Hydroxy-3-phenylpropanenitrile

Introduction

CAS No. :	17190-29-3	MDL No. :	MFCD00544189
Formula :	C9H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HILDHWAXSORHRZ-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	86524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.93
TPSA :	44.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	4.62 mg/ml ; 0.0314 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	8.01 mg/ml ; 0.0544 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.673 mg/ml ; 0.00457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3276
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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