3-Chloro-4-fluorobenzyl Alcohol

Introduction

CAS No. :	161446-90-8	MDL No. :	MFCD01631550
Formula :	C7H6ClFO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRQHBUXUXOPOON-UHFFFAOYSA-N
M.W :	160.57	Pubchem ID :	2773607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.54
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.398 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.864 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.124 mg/ml ; 0.000774 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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