4,4'-((4-Iminocyclohexa-2,5-dien-1-ylidene)methylene)dianiline hydrochloride

Introduction

CAS No. :	569-61-9	MDL No. :	MFCD00001657
Formula :	C19H18ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUQPZRLQQYSMEQ-UHFFFAOYSA-N
M.W :	323.82	Pubchem ID :	11292
Synonyms :		Chemical Name :	4,4'-((4-Iminocyclohexa-2,5-dien-1-ylidene)methylene)dianiline hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	101.36
TPSA :	75.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	1.09 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-1.76
Solubility :	5.66 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.00335 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P280-P312-P405-P501	UN#:	N/A
Hazard Statements:	H350	Packing Group:	N/A
GHS Pictogram:

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