2-Boc-4'-(Bromomethyl)biphenyl

Introduction

CAS No. :	114772-40-6	MDL No. :	MFCD06657561
Formula :	C18H19BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHXCWNQNVMAENQ-UHFFFAOYSA-N
M.W :	347.25	Pubchem ID :	9906257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.45
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	5.27
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00286 mg/ml ; 0.00000823 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00315 mg/ml ; 0.00000906 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.03
Solubility :	0.0000322 mg/ml ; 0.0000000927 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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