Diphenylmethanimine hydrochloride

Introduction

CAS No. :	5319-67-5	MDL No. :	MFCD00161097
Formula :	C13H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXHZCMMSAPYFKT-UHFFFAOYSA-N
M.W :	217.69	Pubchem ID :	12234619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.45
TPSA :	23.85 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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0133 mg/ml ; 0.0000611 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.28
Solubility :	0.0115 mg/ml ; 0.000053 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00215 mg/ml ; 0.00000986 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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