1-(tert-Butyl)-4-(chloromethyl)benzene

Introduction

CAS No. :	19692-45-6	MDL No. :	MFCD00000918
Formula :	C11H15Cl	Boiling Point :	-
Linear Structure Formula :	(CH3)3CC6H4CH2Cl	InChI Key :	WAXIFMGAKWIFDQ-UHFFFAOYSA-N
M.W :	182.69	Pubchem ID :	88198
Synonyms :		Chemical Name :	1-(tert-Butyl)-4-(chloromethyl)benzene

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.47
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	4.13
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00604 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00211 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.0043 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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