1-(Chloromethyl)-3-isopropoxybenzene

Introduction

CAS No. :	26066-16-0	MDL No. :	MFCD11121536
Formula :	C10H13ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBOJRMMVAQIUEN-UHFFFAOYSA-N
M.W :	184.66	Pubchem ID :	29541155
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.31
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	-1.53
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	118.0 mg/ml ; 0.641 mol/l
Class :	Very soluble
Log S (Ali) :	1.84
Solubility :	12900.0 mg/ml ; 69.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0192 mg/ml ; 0.000104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3265
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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