67287-53-0|6-Chloro-7,8-dimethoxy-1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine

Introduction

CAS No. :	67287-53-0	MDL No. :	MFCD08460175
Formula :	C19H22ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYTZRTXHMVXREA-UHFFFAOYSA-N
M.W :	347.84	Pubchem ID :	6455448
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.56
TPSA :	39.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0207 mg/ml ; 0.0000595 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.88
Solubility :	0.0456 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.81
Solubility :	0.0000544 mg/ml ; 0.000000156 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.48

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

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