3-Phenylprop-2-en-1-ol

Introduction

CAS No. :	104-54-1	MDL No. :	MFCD00002921
Formula :	C9H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOCCDEMITAIZTP-QPJJXVBHSA-N
M.W :	134.18	Pubchem ID :	5315892
Synonyms :		Chemical Name :	3-Phenylprop-2-en-1-ol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.5
TPSA :	20.23 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.823 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	1.34 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.699 mg/ml ; 0.00521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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