21763-00-8 (1-Bromo-3-chloropropyl)benzene

Introduction

CAS No. :	21763-00-8	MDL No. :	MFCD18206038
Formula :	C9H10BrCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDWVTCNYPZSVQY-UHFFFAOYSA-N
M.W :	233.53	Pubchem ID :	12851436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.69
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0495 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.169 mg/ml ; 0.000722 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00435 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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