4-(1-Phenylethyl)benzene-1,3-diol

Introduction

CAS No. :	85-27-8	MDL No. :	MFCD21648466
Formula :	C14H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQSXNIMHIHYFEE-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	11171903
Synonyms :		Chemical Name :	4-(1-Phenylethyl)benzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.75
TPSA :	40.46 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0363 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0219 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0133 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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