(S)-3-Chloro-1-phenylpropan-1-ol

Introduction

CAS No. :	100306-34-1	MDL No. :	MFCD00013309
Formula :	C9H11ClO	Boiling Point :	-
Linear Structure Formula :	HO(C6H5)CHCH2CH2Cl	InChI Key :	JZFUHAGLMZWKTF-VIFPVBQESA-N
M.W :	170.64	Pubchem ID :	2777894
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.98
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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.67
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) :	-2.38
Solubility :	0.718 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.45 mg/ml ; 0.00847 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0875 mg/ml ; 0.000513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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