(3-(3-(Trifluoromethyl)-3H-diazirin-3-yl)phenyl)methanol

Introduction

CAS No. :	176640-04-3	MDL No. :	MFCD31922728
Formula :	C9H7F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZAZXCJOBNXZHE-UHFFFAOYSA-N
M.W :	216.16	Pubchem ID :	102404787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.81
TPSA :	44.95 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.599 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.541 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0719 mg/ml ; 0.000333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P240-P242-P243-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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