1-Cyclopropyl-1-phenylethanol

Introduction

CAS No. :	5558-04-3	MDL No. :	MFCD00019243
Formula :	C11H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODESSVLMCLJHHD-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	98105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.57
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.735 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.44 mg/ml ; 0.00888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.231 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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