3-(4-(Chloromethyl)phenyl)-1-methyl-1H-pyrazole

Introduction

CAS No. :	916766-83-1	MDL No. :	MFCD09702351
Formula :	C11H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLJMPTWMRVXTQQ-UHFFFAOYSA-N
M.W :	206.67	Pubchem ID :	24229472
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.69
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.203 mg/ml ; 0.000984 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.06 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.00942 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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