2-Phenylbutyryl chloride

Introduction

CAS No. :	36854-57-6	MDL No. :	MFCD00018811
Formula :	C10H11ClO	Boiling Point :	No data available
Linear Structure Formula :	C6H5C2HOClC2H5	InChI Key :	QGXMHCMPIAYMGT-UHFFFAOYSA-N
M.W :	182.65	Pubchem ID :	98173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.82
TPSA :	17.07 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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.109 mg/ml ; 0.000598 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.0846 mg/ml ; 0.000463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0288 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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